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Surface dynamics of Cu and Ag atoms on hydroxylated MgO(001) surfaces

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Abstract

Density-functional theory calculations were performed to investigate the surface dynamics of Cu and Ag (X M) atoms on MgO(001) surfaces with surface-functional hydroxyl groups. The adsorption, diffusion, bonding, and electronic structure of X M on these surfaces are presented. The results indicate a large energy gain in the adsorption of X M on MgOhdr(001) with respect to X M on MgO(001). This suggests that the adsorption of X M is stronger on MgOhdr(001). Further analysis shows that in the presence of surface hydroxyl groups, X M atoms preferentially form X MOH complexes instead of X M dimers. The surface diffusion barriers of X MOH on MgO(001) [X M on MgOhdr(001)] are calculated. CuOH is found to have a higher surface diffusion energy barrier than AgOH, but a slightly lower energy barrier to diffusion than AuOH. Therefore, sintering of Ag on MgOhdr(001) surfaces is expected to be different from that of Cu or Au. Finally, the electronic structures and charge rearrangements of X M on MgOhdr(001) are presented and compared with those of Au on MgOhdr(001).

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Authors and Affiliations

  1. Department of Physics, University of Seoul, Seoul, 130-743, Korea

    Junjin Jeon & Byung Deok Yu

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  1. Junjin Jeon
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  2. Byung Deok Yu
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Correspondence to Byung Deok Yu.

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Jeon, J., Yu, B.D. Surface dynamics of Cu and Ag atoms on hydroxylated MgO(001) surfaces. Journal of the Korean Physical Society 62, 79–85 (2013). https://doi.org/10.3938/jkps.62.79

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